Basic information
- Standard SMILES
CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccnc7ccccc67)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl- InChIKey
WAMBDZVJPMAWOA-CKJRUHKXSA-N- Molecular formula
- C42H46ClN13O3
- Average molar mass
- 816.4 g/mol
- Monoisotopic mass
- 815.3535101
Names & identifiers
- Preferred name
- 1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-quinolin-4-ylmethyl-urea hydrochloride
- IUPAC
- 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(quinolin-4-ylmethyl)urea;hydrochloride
Names & synonyms
SCHEMBL590628WAMBDZVJPMAWOA-CKJRUHKXSA-N1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3 quinolin-4-ylmethyl-urea hydrochloride1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-quinolin-4-ylmethyl-urea hydrochloride
Database identifiers
- PubChem CID
- 66736668
Properties
Computed structural properties
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,310
Related reactions
1 records
Compound notes
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